methyl N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate

C23H30N2O4 — CID 118473259

IUPACmethyl N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate
SMILESCOC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OC(C)C)cc3)C2)cc1
InChIInChI=1S/C23H30N2O4/c1-16(2)28-20-11-7-19(8-12-20)25-14-13-22(15-25)29-21-9-5-18(6-10-21)17(3)24-23(26)27-4/h5-12,16-17,22H,13-15H2,1-4H3,(H,24,26)/t17-,22?/m0/s1
InChIKeyYIWAINWZIZEDCV-LBOXEOMUSA-N
MW398.50 g/mol
LogP4.55
Rot. Bonds7

About methyl N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate

methyl N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate (PubChem CID 118473259) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is methyl N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate
PubChem CID118473259
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Namemethyl N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate
SMILESCOC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OC(C)C)cc3)C2)cc1
InChIInChI=1S/C23H30N2O4/c1-16(2)28-20-11-7-19(8-12-20)25-14-13-22(15-25)29-21-9-5-18(6-10-21)17(3)24-23(26)27-4/h5-12,16-17,22H,13-15H2,1-4H3,(H,24,26)/t17-,22?/m0/s1
InChIKeyYIWAINWZIZEDCV-LBOXEOMUSA-N
XLogP4.55
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate (CID 118473259) is methyl N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate is COC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OC(C)C)cc3)C2)cc1.
What is the InChIKey of methyl N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate?
The InChIKey is YIWAINWZIZEDCV-LBOXEOMUSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-16(2)28-20-11-7-19(8-12-20)25-14-13-22(15-25)29-21-9-5-18(6-10-21)17(3)24-23(26)27-4/h5-12,16-17,22H,13-15H2,1-4H3,(H,24,26)/t17-,22?/m0/s1.
What are the key properties of methyl N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate?
methyl N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate has a molecular weight of 398.50 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate is sourced from PubChem (CID 118473259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).